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Questions related from Eric Welch
During a non-scf band structure calculation in VASP (ICHARG = 11), I have numerous jobs that have failed to complete writing the WAVECAR file (they started fine from the pre-converged CHGCAR, but...
06 September 2021 2,378 2 View
So, I am familiar with all the normal tools (google scholar, RSS feed, etc) but I was curious if anyone had a clever way to get daily updates from journals containing keyword that were recently...
19 August 2021 1,455 1 View
To preface this, I have looked on stack overflow but this topic hasn't been addressed as far as I could find. I am trying to use the Pymatgen vasp modules to plot the element_spd projected dos...
05 August 2021 9,708 3 View
I have been using VASP for years now and wanted to try out QE on my home IMac since it's open source. Does anyone have any advice?? I recently wiped and reinstalled the OS on the mac so it is...
30 September 2020 5,369 2 View
I am trying to test the coincidence lattice method for the interface between wurtzite (0001) GaN and cubic diamond (111). How do I rotate the two lattices with respect to one another using...
20 August 2020 5,265 1 View
I am using numpy in python along with the linalg package to solve for the eigenvalues and eigenvectors of a 2x2 matrix. I also did this by hand, and coded the brute-force algebra step by step to...
24 March 2020 9,527 2 View
I am familiar with VESTA and it's functionality to rotate a cell from a POSCAR (from VASP). I am trying to rotate a cubic unit cell (CH3NH3PbI3) to face the 111 direction but when i use the...
05 April 2019 4,884 3 View
